chempirical

Panobinostat

C21H23N3O2CAS 404950-80-7349.43 g/mol

Open in Covalent MOL file
NHNHONHHO
AlkeneOximeSecondary amine

Properties

Molecular formula
C21H23N3O2
Molar mass
349.43 g/mol
Exact mass
349.1790 Da
logP
4.17Crippen estimate
Polar surface area
80.6 Ų
H-bond donors / acceptors
4 / 3
Rotatable bonds
7
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
404950-80-7
SMILES
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(O)=NO)cc1
InChIKey
FPOHNWQLNRZRFC-ZHACJKMWSA-N
InChI
InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+

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Names and synonyms

6 names
  • 2-Propenamide, N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-
  • (2E)-N-Hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide
  • LBH 589
  • Farydak
  • NVP-LBH 589
  • NVP LBH 589

Work with Panobinostat

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyltryptamine2731-06-840 % similar 2-Methyl-1H-indole-3-acetic acid1912-43-239 % similar Paprazine36417-86-433 % similar N-Hydroxy-3-(3-phenylsulfamoylphenyl)acrylamide414864-00-932 % similar Luzindole117946-91-531 % similar N,N′-Dibenzylethylenediamine diacetate122-75-830 % similar Lycoperodine-142438-90-430 % similar 1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid6052-68-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzoic acid (2Z)-2-(1-hexyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide1048973-47-2

Elsewhere

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